15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene

C31H32N4 — CID 123754705

IUPAC15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene
SMILESC=CC1C(CC)c2ccccc2N2c3ncc4ccncc4c3N(c3ccccc3)C2C1(C)CC
InChIInChI=1S/C31H32N4/c1-5-23-24-15-11-12-16-27(24)35-29-28(25-20-32-18-17-21(25)19-33-29)34(22-13-9-8-10-14-22)30(35)31(4,7-3)26(23)6-2/h6,8-20,23,26,30H,2,5,7H2,1,3-4H3
InChIKeyWLVLHLVLQZCUNT-UHFFFAOYSA-N
MW460.63 g/mol
LogP7.97
Rot. Bonds4

About 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene

15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene (PubChem CID 123754705) has the molecular formula C31H32N4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene.

Molecular Properties

Compound Name15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene
PubChem CID123754705
Molecular FormulaC31H32N4
Molecular Weight460.63 g/mol
Exact Mass460.26
IUPAC Name15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene
SMILESC=CC1C(CC)c2ccccc2N2c3ncc4ccncc4c3N(c3ccccc3)C2C1(C)CC
InChIInChI=1S/C31H32N4/c1-5-23-24-15-11-12-16-27(24)35-29-28(25-20-32-18-17-21(25)19-33-29)34(22-13-9-8-10-14-22)30(35)31(4,7-3)26(23)6-2/h6,8-20,23,26,30H,2,5,7H2,1,3-4H3
InChIKeyWLVLHLVLQZCUNT-UHFFFAOYSA-N
XLogP7.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The IUPAC name of 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene (CID 123754705) is 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene.
What is the SMILES notation for 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The canonical SMILES for 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene is C=CC1C(CC)c2ccccc2N2c3ncc4ccncc4c3N(c3ccccc3)C2C1(C)CC.
What is the InChIKey of 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
The InChIKey is WLVLHLVLQZCUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4/c1-5-23-24-15-11-12-16-27(24)35-29-28(25-20-32-18-17-21(25)19-33-29)34(22-13-9-8-10-14-22)30(35)31(4,7-3)26(23)6-2/h6,8-20,23,26,30H,2,5,7H2,1,3-4H3.
What are the key properties of 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene?
15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene has a molecular weight of 460.63 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-ethenyl-14,16-diethyl-14-methyl-12-phenyl-1,3,8,12-tetrazapentacyclo[11.9.0.02,11.05,10.017,22]docosa-2,4,6,8,10,17,19,21-octaene is sourced from PubChem (CID 123754705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).